余氏理论的内涵及发展展望  

The Connotation and Development Prospect of Yu Rui-huang Theory

作　　者：李飞[1] 林成 LI Fei;LIN Cheng(School of Mechanical Engineering,Liaoning Shihua University,Fushun 113001,China)

机构地区：[1]辽宁石油化工大学机械工程学院,抚顺113001

出　　处：《材料导报》2020年第13期13109-13113,13130,共6页Materials Reports

基　　金：辽宁省教育厅科学研究经费项目(L2019023);辽宁省博士科研启动基金指导项目(20170520008);辽宁石油化工大学引进人才科研启动基金(2019XJJ-004,2017XJJ-018)。

摘　　要：自从1978年吉林大学的余瑞璜院士建立“固体与分子经验电子理论”(简称余氏理论)以来,余氏理论已被广泛应用于材料科学研究中。余氏理论作为目前唯一由我国学者建立的比较完善的电子理论,它的快速健康发展对提升我国材料电子理论在国际上的地位与水平具有重要的意义。余氏理论的基本思想来源于量子力学、能带理论、电子浓度理论及价键理论。该理论建立了固体与分子中原子状态的描述方法,给出了固体与分子中原子状态的表征方法,建立了多粒子体系的原子间相互作用方程与求解方法。然而,余氏理论的一些“经验因素”制约着其发展与进步。经过40余年的发展,这些“经验因素”已经越来越少,但研究者们还未关注到余氏理论的持续研究进展。目前,余氏理论已不断地完善与发展,其中自洽键距差法和界面电子结构的计算极大地丰富了余氏理论的内涵。余氏理论的研究范围也比较广泛,几乎包含了所有合金体系。基于余氏理论的合金成分设计方法研究,使余氏理论的研究更具有实用性。迄今为止,余氏理论的发展正经历三个阶段,即理论初始的建立期、20世纪90年代的理论广泛应用期以及当今的理论发展缓慢期。为了进一步推动余氏理论的发展与进步,本文从余氏理论的理论基础出发,详细地论述了余氏理论的主要内容与思想精髓,深入分析了余氏理论的不足与解决思路,归纳总结了余氏理论的最新研究成果,展望了余氏理论的发展趋势。本文的研究报道不仅为余氏理论的研究者提供可借鉴的研究思路,也有利于余氏理论的不断进步与发展。Since the empirical electron theory of solids and molecules(known as Yu Rui-huang theory)was established by Yu Rui-huan academician of Jilin university in 1978,Yu Rui-huang theory has been widely used in material science research.As the only electronic theory established by Chinese scholars,the rapid and healthy development of Yu Rui-huang theory is of great significance to improve the status and level of China’s material electronics theory in the world.The basic ideas of Yu Rui-huang theory come from quantum mechanics,energy band theory,electron concentration theory and valence bond theory.In this theory,the description method of atomic states in solids and molecules is established,the characterization of atomic states in solids and molecules is also given,and the interaction equation and solution method of multi-particle system are established.However,Yu Rui-huang theory still has some“empirical factors”restricting its development and progress.After more than 40 years of development,these“empirical factors”are becoming less and less,but so far most researchers still have not fully paid attention to the continuous research progress of Yu Rui-huang theory.At present,Yu Rui-huang theory has been constantly improved and developed,among which the self-consistent bond length difference method and the calculation of interface electronic structure have greatly enriched the connotation of Yu Rui-huang theory.Yu Rui-huang theory covers a wide range of researches,including almost all alloy systems.The alloy composition design method based on Yu Rui-huang theory makes the Yu Rui-huang theory more practical.So far,the development of Yu Rui-huang theory has gone through three stages,i.e.,the initial establishment,the widespread application in the 1990s and the slow development today.In order to promote the development of Yu Rui-huang theory,this paper describes the connotation of Yu Rui-huang theory in view of its theoretical basis,and the deficiencies and their solutions are analyzed in depth,meanwhile the latest

关 键 词：余氏理论 电子结构 杂化 键距差 

分 类 号：TG111.1[金属学及工艺—物理冶金]